108 Lattice="20.381713862810688 0.0 0.0 0.0 20.381713862810688 0.0 0.0 0.0 20.381713862810688" Properties=species:S:1:pos:R:3:forces:R:3 energy=-103.88012398305125 stress="-0.0003041045433992652 -5.003748755737706e-05 3.6655981564479714e-05 -5.003748755737706e-05 -0.0002954246260540374 -2.9585551075715936e-05 3.6655981564479714e-05 -2.9585551075715936e-05 -0.00029809936096206636" free_energy=-103.88012398305125 pbc="F F F" Ba 0.05399809 0.03364665 0.06184973 -0.07871158 -0.06161153 -0.08061321 Ba 3.40219192 3.45746959 0.06670732 0.20394510 0.11968462 -0.13674055 Ba 3.35555261 0.05312713 3.41237166 0.19272857 -0.17660308 0.08606944 Ba 0.03556309 3.43790048 3.42504527 -0.16874193 0.15555821 0.13188203 Ba 6.84664374 0.01965173 0.04820194 -0.03158755 -0.09660629 -0.07023319 Ba 10.11825316 3.40943587 0.01428376 0.00609745 0.15783489 -0.14906509 Ba 10.27317228 0.06620282 3.40770529 -0.07241969 -0.16260938 0.16473502 Ba 6.85915879 3.39241876 3.45232591 -0.06986941 0.20138248 0.10930314 Ba 13.52944941 0.06293076 0.04541265 -0.04933172 -0.09651922 -0.11909193 Ba 16.97457205 3.43128844 0.04148527 0.10672413 0.04380558 -0.11562368 Ba 16.99982724 0.02208470 3.43603521 0.06399111 -0.09167467 0.08276263 Ba 13.52374307 3.45953035 3.45035780 -0.07923887 0.10920168 0.11805690 Ba 0.04095220 6.78022847 0.00214204 -0.10255659 0.05095275 -0.09188962 Ba 3.42776237 10.24598251 0.00217881 0.11755941 -0.04445945 -0.14197317 Ba 3.35866014 6.89959465 3.40191751 0.25767571 -0.06444145 0.16727807 Ba 0.03165150 10.25008686 3.38682769 -0.16191579 -0.03076040 0.12666013 Ba 6.83016056 6.92428034 0.01642372 -0.05863783 -0.09122557 -0.08343792 Ba 10.13310361 10.17353864 0.05854142 0.07078275 0.02434678 -0.08214185 Ba 10.15171379 6.73989568 3.34884065 0.03827440 0.13311289 0.26240824 Ba 6.81764827 10.21957236 3.37057222 0.03219981 -0.01762519 0.27450299 Ba 13.60208292 6.74755133 0.00480966 -0.17580741 0.07448142 -0.10785037 Ba 17.01969397 10.15843853 0.06054271 0.07700236 0.00008189 -0.10110873 Ba 17.00160289 6.75872382 3.34455121 0.11605070 0.03420753 0.19082638 Ba 13.62712262 10.19646961 3.45666623 -0.25899826 -0.09870153 0.14450048 Ba 0.04568913 13.58986181 0.01694948 -0.13847502 -0.09268468 -0.13008469 Ba 3.39517606 16.94897863 0.02218893 0.11311647 0.13737003 -0.12686606 Ba 3.41073423 13.54780298 3.38196932 0.15950310 -0.11940404 0.22915677 Ba 0.05539160 17.00730395 3.36938889 -0.11165149 0.09238781 0.13224722 Ba 6.78514534 13.64908656 0.03997168 0.04356195 -0.17568000 -0.13729322 Ba 10.13303991 16.98196686 0.03272192 0.03266205 0.08325645 -0.06678651 Ba 10.16978411 13.59869716 3.46429736 -0.00996613 -0.18886654 0.15099042 Ba 6.76548951 16.93610334 3.44748859 0.03022505 0.13198508 0.14348333 Ba 13.55865902 13.52068881 0.06176551 -0.14265016 -0.09107033 -0.15168349 Ba 16.96991084 16.97944348 0.01379449 0.05526387 0.04861154 -0.07634584 Ba 16.93029669 13.60622720 3.38399521 0.19059547 -0.15964477 0.13267760 Ba 13.64326778 17.01602797 3.39999626 -0.19036173 0.15054421 0.09695679 Ba 0.00326437 0.02514596 6.73080110 -0.10199095 -0.09664862 0.06061730 Ba 3.45193051 3.33051967 6.75319311 0.12698892 0.31284624 0.05985380 Ba 3.41238106 0.06299182 10.18760871 0.11403146 -0.13540937 -0.02964722 Ba 0.01410605 3.37945074 10.20908918 -0.09896114 0.14657075 -0.06546426 Ba 6.75392011 0.00296202 6.78257296 0.09024716 -0.09880056 0.03152590 Ba 10.21135783 3.39084934 6.75648115 -0.06030259 0.17946616 0.10568187 Ba 10.19016659 0.04670521 10.19022246 -0.05042393 -0.07651632 -0.03016553 Ba 6.75488346 3.44731377 10.20371866 0.07938113 0.16084883 -0.08139723 Ba 13.56811564 0.00380058 6.85609921 -0.10876353 -0.10119108 -0.01732777 Ba 16.98998890 3.39701076 6.79042016 0.10555904 0.10857333 0.01206468 Ba 16.91969872 0.04496956 10.20568800 0.13962550 -0.10670435 -0.04190212 Ba 13.56288135 3.38572523 10.25524037 -0.16893726 0.23334406 -0.05739930 Ba 0.04534604 6.86610711 6.78828926 -0.08746126 -0.05219333 0.03799677 Ba 3.39432049 10.18616948 6.73955204 0.25283426 0.00273078 0.11781977 Ba 3.37714138 6.77877040 10.20372443 0.21547135 0.03999539 -0.09898021 Ba 0.02706457 10.23313308 10.13765965 -0.08112898 -0.04154267 0.03719207 Ba 6.81927383 6.79333095 6.72756974 -0.02398035 0.04735567 0.06250310 Ba 10.19840146 10.19057902 6.86096714 -0.02458112 -0.08998481 -0.07530449 Ba 10.15546323 6.69901707 10.11122629 0.05228853 0.07584760 0.04484551 Ba 6.83876717 10.12744536 10.20684143 -0.05827065 0.02438182 -0.03234158 Ba 13.63326807 6.72643597 6.76909603 -0.27394314 0.07530640 0.02542009 Ba 16.96468132 10.13030490 6.80464326 0.12003893 0.02942134 -0.01408647 Ba 16.92105442 6.74332195 10.12320369 0.10076676 0.03276988 0.07332605 Ba 13.63479717 10.18162848 10.10610305 -0.24367217 -0.05419597 0.06239509 Ba 0.01127199 13.60997643 6.84007019 -0.11157109 -0.10360054 -0.04129827 Ba 3.42098123 16.99526835 6.80808081 0.10427558 0.10440268 0.00587988 Ba 3.32942989 13.64588719 10.19481069 0.26796760 -0.26150573 -0.02724696 Ba 0.01148465 17.02411639 10.22579492 -0.10774193 0.10467422 -0.03031948 Ba 6.75903076 13.57112860 6.85029585 0.03087533 -0.18761507 0.03037749 Ba 10.22800531 16.99293912 6.80286230 -0.06536961 0.08225585 0.02052757 Ba 10.20227283 13.54070129 10.11795418 -0.05304171 -0.13195517 0.04954855 Ba 6.75944511 17.04893205 10.22517726 0.07827444 0.05605874 -0.06765481 Ba 13.58088487 13.60768041 6.73813342 -0.15534375 -0.18030713 0.08529103 Ba 16.99191305 16.91990110 6.77300177 0.08747611 0.09598653 0.06963298 Ba 16.93394801 13.55781646 10.23932951 0.10041551 -0.08956591 -0.04491817 Ba 13.52184027 16.99908459 10.23572136 -0.09622897 0.09857429 -0.03907110 Ba 0.06475206 0.00159390 13.57589163 -0.11921278 -0.12067746 -0.10589692 Ba 3.46403084 3.41074519 13.61546428 0.09974963 0.18979475 -0.19344794 Ba 3.38769498 0.05991367 16.96304870 0.12701227 -0.15006156 0.12587927 Ba 0.02745533 3.37442833 16.94019712 -0.11688025 0.13920872 0.11533028 Ba 6.80069574 0.05387268 13.52234964 0.03041832 -0.14926308 -0.09367480 Ba 10.22424667 3.35761336 13.63586457 -0.04603943 0.24166149 -0.23236994 Ba 10.22630044 0.01654671 16.97859495 -0.04650749 -0.11996650 0.07790933 Ba 6.76957427 3.38929909 16.92802338 0.03693746 0.13168707 0.14518890 Ba 13.65240886 0.03452843 13.55443801 -0.15856581 -0.16764681 -0.05794630 Ba 17.05009524 3.37326037 13.60702745 0.11234958 0.17640767 -0.11460452 Ba 17.03125255 0.04593874 17.00039387 0.03677334 -0.05298462 0.06062101 Ba 13.51996693 3.38372139 17.03471550 -0.04193712 0.14444331 0.11970033 Ba 0.04213221 6.76557589 13.55212219 -0.12943713 0.02503969 -0.12353669 Ba 3.36859206 10.15046236 13.59687818 0.23768765 0.03611282 -0.21760204 Ba 3.42844804 6.85295262 16.98985973 0.12457472 -0.03748215 0.11589428 Ba 0.01207790 10.13785847 16.95181402 -0.12143955 -0.00299285 0.09123402 Ba 6.79433411 6.78772064 13.53883651 0.05716579 0.03623440 -0.15820431 Ba 10.24125447 10.15678892 13.56260964 -0.05964256 -0.01751693 -0.21867508 Ba 10.10946124 6.73856972 16.98827330 0.02557285 0.03574207 0.06870954 Ba 6.85713673 10.12830466 16.98104007 -0.00795939 0.07303497 0.03541472 Ba 13.61908199 6.83457862 13.64348416 -0.22378615 -0.03978237 -0.27683937 Ba 17.02074351 10.21408195 13.61491286 0.08243544 -0.03440792 -0.19094947 Ba 16.93844155 6.82780734 16.94144125 0.12711241 -0.03969064 0.12232976 Ba 13.58686837 10.11425807 16.97548347 -0.16926414 0.04721838 0.12979627 Ba 0.04464623 13.62290584 13.61062088 -0.17394143 -0.15475887 -0.13493239 Ba 3.40130669 17.00786666 13.56070473 0.14374656 0.16171997 -0.06337450 Ba 3.33550632 13.57121287 16.99267857 0.19453587 -0.12949606 0.13617818 Ba 0.05107215 17.04164074 16.94777713 -0.06532647 0.07011726 0.06521726 Ba 6.74656219 13.65075721 13.55381833 0.03403768 -0.30890302 -0.16960913 Ba 10.11375686 16.92294548 13.65533282 0.00909529 0.15261644 -0.22020473 Ba 10.23283787 13.57758451 16.93341366 -0.04879151 -0.20303242 0.14637678 Ba 6.86221690 16.91715588 17.02443042 -0.05882831 0.08897396 0.10981163 Ba 13.52552287 13.63268199 13.58953938 -0.10759713 -0.26188767 -0.20250812 Ba 16.94447628 17.01734612 13.63728657 0.13008505 0.09092275 -0.13176667 Ba 16.98626314 13.53548488 16.98401383 0.08833709 -0.08318934 0.10573849 Ba 13.59710582 16.93735658 16.92276959 -0.10431212 0.14051286 0.16116986